N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine

C29H35ClN8 — CID 155551732

About N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine

N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine (PubChem CID 155551732) has the molecular formula C29H35ClN8 and a molecular weight of 531.11 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

• Compound Name: N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
• PubChem CID: 155551732
• Molecular Formula: C29H35ClN8
• Molecular Weight: 531.11 g/mol
• Exact Mass: 530.27
• IUPAC Name: N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
• SMILES: CCN1CCN(c2nc(C)cc(N(CCCNc3ccnc4cc(Cl)ccc34)Cc3ccccn3)n2)CC1
• InChI: InChI=1S/C29H35ClN8/c1-3-36-15-17-37(18-16-36)29-34-22(2)19-28(35-29)38(21-24-7-4-5-11-31-24)14-6-12-32-26-10-13-33-27-20-23(30)8-9-25(26)27/h4-5,7-11,13,19-20H,3,6,12,14-18,21H2,1-2H3,(H,32,33)
• InChIKey: HMHVHRGEITYZHL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 73.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.11
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine?

The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine (CID 155551732) is N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine.

What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine?

The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine is CCN1CCN(c2nc(C)cc(N(CCCNc3ccnc4cc(Cl)ccc34)Cc3ccccn3)n2)CC1.

What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine?

The InChIKey is HMHVHRGEITYZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN8/c1-3-36-15-17-37(18-16-36)29-34-22(2)19-28(35-29)38(21-24-7-4-5-11-31-24)14-6-12-32-26-10-13-33-27-20-23(30)8-9-25(26)27/h4-5,7-11,13,19-20H,3,6,12,14-18,21H2,1-2H3,(H,32,33).

What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine?

N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine has a molecular weight of 531.11 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 155551732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).